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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3080 -1 A1 3081  
2 A1 3069 18 A1 3051  
3 A1 3060 27 A1 3033  
4 A1 1827 -415 A1 2242  
5 A1 1513 -89 A1 1602  
6 A1 1416 -80 A1 1496  
7 A1 1109 -84 A1 1193  
8 A1 1096 -83 A1 1179  
9 A1 962 -67 A1 1029  
10 A1 928 -74 A1 1002  
11 A1 688 -74 A1 762  
12 A1 410 -52 A1 462  
13 A2 923 -52 A2 975  
14 A2 808 -37 A2 845  
15 A2 378 -21 A2 399  
16 B1 939 -51 B1 990  
17 B1 869 -53 B1 922  
18 B1 709 -47 B1 756  
19 B1 658 -30 B1 688  
20 B1 495 -47 B1 542  
21 B1 333 -39 B1 372  
22 B1 126 -15 B1 141  
23 B2 3074 -13 B2 3087  
24 B2 3064 34 B2 3030  
25 B2 1494 -97 B2 1591  
26 B2 1371 -85 B2 1456  
27 B2 1248 -130 B2 1378  
28 B2 1127 -160 B2 1287  
29 B2 1057 -97 B2 1154  
30 B2 1010 -66 B2 1076  
31 B2 576 -44 B2 620  
32 B2 478 -71 B2 549  
33 B2 138 -29 B2 167  
The calculated vibrational frequencies were scaled by 0.8719

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.